(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid

C25H24BrN5O3 — CID 66733314

IUPAC(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H24BrN5O3/c26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,22,32H,6-9,27H2,(H,33,34)/t15?,16?,22-/m0/s1
InChIKeyFLBDNLPSWBSQET-LGHDPPOTSA-N
MW522.40 g/mol
LogP4.52
Rot. Bonds5

About (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid

(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid (PubChem CID 66733314) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid
PubChem CID66733314
Molecular FormulaC25H24BrN5O3
Molecular Weight522.40 g/mol
Exact Mass521.11
IUPAC Name(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H24BrN5O3/c26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,22,32H,6-9,27H2,(H,33,34)/t15?,16?,22-/m0/s1
InChIKeyFLBDNLPSWBSQET-LGHDPPOTSA-N
XLogP4.52
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid (CID 66733314) is (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid is Nc1c(Br)c(C2CCC([C@H](O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid?
The InChIKey is FLBDNLPSWBSQET-LGHDPPOTSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,22,32H,6-9,27H2,(H,33,34)/t15?,16?,22-/m0/s1.
What are the key properties of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid?
(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid has a molecular weight of 522.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid is sourced from PubChem (CID 66733314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).